PUBCHEM-ZINC05977555

MMsINC code: MMs03472973

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)(C)C
• InChI: InChI=1/C12H19N3O4S/c1-11(2,13)10(19)14-5-7(16)15-6(9(17)18)12(3,4)20-8(5)15/h5-6,8H,13H2,1-4H3,(H,14,19)(H,17,18)/t5-,6-,8-/m1/s1

Potential Energy
Epot(MMFF94)=155.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 301.367 g/mol
• logS: -1.99602
• SlogP: -0.6446
• Reactive groups: 0

Topological Properties

• Globularity: 0.193939
• Sterimol/B1: 3.0604
• Sterimol/B2: 3.52348
• Sterimol/B3: 4.73244
• Sterimol/B4: 5.42381
• Sterimol/L: 11.9027

Surface and Volume Properties

• Accessible surface: 469.426
• Positive charged surface: 254.281
• Negative charged surface: 178.066
• Volume: 263.375
• Hydrophobic surface: 203.215
• Hydrophilic surface: 266.211

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1